(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid

C12H14F2N2O4 — CID 107839613

IUPAC(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O4/c13-8-2-1-7(9(14)5-8)6-16-12(20)15-4-3-10(17)11(18)19/h1-2,5,10,17H,3-4,6H2,(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyXRMAOTGVIPROFH-JTQLQIEISA-N
MW288.25 g/mol
LogP0.60
Rot. Bonds6

About (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107839613) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
PubChem CID107839613
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O4/c13-8-2-1-7(9(14)5-8)6-16-12(20)15-4-3-10(17)11(18)19/h1-2,5,10,17H,3-4,6H2,(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyXRMAOTGVIPROFH-JTQLQIEISA-N
XLogP0.60
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839612
(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838142
2-hydroxy-4-[(2,4,6-trifluorophenyl)carbamoylamino]butanoic acid
CID 107840313
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773
1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451560
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]urea
CID 110775874
(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840511
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid (CID 107839613) is (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid is O=C(NCC[C@H](O)C(=O)O)NCc1ccc(F)cc1F.
What is the InChIKey of (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is XRMAOTGVIPROFH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F2N2O4/c13-8-2-1-7(9(14)5-8)6-16-12(20)15-4-3-10(17)11(18)19/h1-2,5,10,17H,3-4,6H2,(H,18,19)(H2,15,16,20)/t10-/m0/s1.
What are the key properties of (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).